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ACROSORGANICS-ZINC03831289

 MMsINC code: MMs00015191
Type: Ionized
Formula: C14H20N3O10-3
SMILES:   O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-]
)CC(=O)[O-]
InChI:   InChI=1/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-3

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Potential Energy
Epot(MMFF94)=130.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.325 g/mol  logS: -0.51688  SlogP: -12.1923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181701  Sterimol/B1: 4.69157  Sterimol/B2: 4.85979  Sterimol/B3: 5.04308
  Sterimol/B4: 6.50894  Sterimol/L: 14.821 
 
 Surface and Volume Properties
  Accessible surface: 635.46  Positive charged surface: 308.165  Negative charged surface: 327.295  Volume: 333.25
  Hydrophobic surface: 178.593  Hydrophilic surface: 456.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 10  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00015190
ACROSORGANICS-ZINC03831289